CCL:G: ERROR TRANSITION STATE CALCULATION



 Sent to CCL by: "Ol  Ga" [eurisco1%%pochta.ru]
 Dear Carlos Pereira da Silva,
 I use similar input in many cases - it works very well. I can explain my choice:
 gdiis - very good optimisation method
 noeigen - if you have bad starting point for TS search, possible you will get
 more than one imaginary freq. Hence, the job will be aborted without keyword
 noeigen. Be carefull!
 xqc - it solves problem with bad SCF convergence.
 Sincerely,
 Ol Ga
 PS: I advice you to find in internet Gaussain 03 Manual.
 *****************************
 Hello Eurisco.
 you can detail the commands?
 - gdiis
 - noeigen
 - xqc
 THANKs
 2009/8/31 Ol Ga eurisco1]*[pochta.ru <owner-chemistry---ccl.net>
  Sent to CCL by: "Ol  Ga" [eurisco1() pochta.ru]
  Dear Carlos Pereira da Silva,
  It is better to use the following input section
 %chk=C:\Documents and Settings\Gaussian\Desktop\ET\3b-QST2-EMIN.chk
  %mem=900mb
  %nproc=1
 #p opt=(calcfc,ts,maxcycle=100,gdiis,noeigen) rb3lyp/lanl2dz #geom=connectivity
 scf(xqc,maxcycle=450)
  Sincerely,
  Ol Ga
  PS: geom=connectivity with connectivity data after coordinates is not required
 for DFT calculations
  **************************
 HELP-ME PLEASE...
  ERROR DETAILS
  =====================================================================
  INPUT
  =====================================================================
  %chk=C:\Documents and Settings\Gaussian\Desktop\ET\3b-QST2-EMIN.chk
  %mem=900mb
  %nproc=1
  #p opt=(calcfc,ts) rb3lyp/lanl2dz geom=connectivity scf=maxcycle=450 test
  .
  =====================================================================
  WINDOW IN WIN XP
  =====================================================================
  Severe Error Message # 2070
  The processing of the last link ended abnormally.
  All processing has been aborted.
  =====================================================================
  OUTPUT
  =====================================================================
  EVERY WORD THAT YOU WRITE IS A BLOW THAT SMITES THE DEVIL.
      -- ST. BERNARD OF CLAIRVAUX
   Error termination request processed by link 9999.
   Error termination via Lnk1e in C:\G03W\l9999.exe at Mon Aug 31 08:27:32 2009.
   Job cpu time:  0 days  7 hours 57 minutes 35.0 seconds.
   File lengths (MBytes):  RWF=    605 Int=      0 D2E=      0 Chk=     16 Scr=
 1
  =====================================================================
  NOW I'AM TESTING WITH...
  %chk=C:\Documents and Settings\Gaussian\Desktop\ET\3b-QST2-EMIN.chk
  %mem=900mb
  %rwf=a,245mw,b,245mw,c,245mw,d,245mw,e,245mw,f,245mw,g,245mw,h,245mw
   #p opt=(calcfc,ts) b3lyp/lanl2dz scf=(maxcycle=600) test MaxDisk=1960MW
  .IS OK ?
  --
  Carlos Pereira da Silva
 http://Carlosps.110mb.com
  carlosps1985,+,gmail.com
  (86)99223852
 --
 Carlos Pereira da Silva
 http://Carlosps.110mb.com
 carlosps1985---gmail.com
 (86)99223852